Chemical Physics Impact最新文献

{"title":"Biogenic silver nanoparticles from Solanum trilobatum leaf extract and assessing their antioxidant and antimicrobial potential","authors":"M. Abareethan ,&nbsp;R. Sathiyapriya ,&nbsp;Marimuthu E. Pavithra ,&nbsp;S. Parvathy ,&nbsp;R. Thirumalaisamy ,&nbsp;T. Selvankumar ,&nbsp;Arunachalam Chinnathambi ,&nbsp;Hesham S. Almoallim","doi":"10.1016/j.chphi.2024.100771","DOIUrl":"10.1016/j.chphi.2024.100771","url":null,"abstract":"<div><div>Current study establishes synthesis of AgNPs from <em>Solanum trilobatum</em> by a simple microwave protocol. Major phytoconstituents such as solasodine, solanine, solanidine were present in the leaves extract of <em>Solanum trilobatum</em> were examined and explored by GC-MS analysis. In vitro anti-oxidant analysis of green synthesized AgNPs from <em>Solanum trilobatum</em> leaf extract using DPPH and ABTS assays reveals that IC50 values (14.10 µg/ml and 12.90 µg/ml) equipotent anti-oxidant activity with reference standard trolox IC50 values (9.10 µg/ml and 9.80 µg/ml) respectively. UV–Visible spectroscopy analysis of green synthesized AgNPs shown its maximal absorbance of at 420 nm, which affirms that green mediated synthesis of silver nanoparticles from <em>Solanum trilobatum</em>. The results of FT-IR spectral analysis showed that flavonoids, sterols, saponin alkaloids, terpenoids, and polysaccharides were existed in <em>Solanum trilobatum</em> aqueous plant leaf extract, which were responsible for the reduction and subsequent capping of AgNPs. X-ray diffraction method confirmed that silver nanoparticles have spherical crystals with face-centered cubic structure. Zeta potential spectroscopy revealed the stability of green synthesized silver nanoparticles. The results of the particle size analyzer confirm that the average size of the green-synthesised AgNPs is 50 nm. Scanning electron microscope images of green synthesized silver nanoparticles show the formation of spheres and stones. HR-TEM results further affirm that sphere size of AgNPs. Further green synthesized AgNPs screened for its anti-microbial potential against bacterial cultures of <em>E.coli</em> (MTCC 452)<em>, P. aeruginosa</em> (MTCC 1688)<em>, S. typhi</em> (MTCC 733) and <em>K. pneumonia</em> (MTCC 39) and their result revealed that zone of inhibition 19 ± 0.11, 17 ± 0.08, 13 ± 0.07 and 16 ± 0.11 mm respectively. Finally, the explored phytocompounds from <em>Solanum trilobatum</em> and standard drugs tetracyclin was screened against four clinical pathogen membrane target proteins reveals that excellent binding affinity with maximal docking score -9.4 kcal/mol by solasodine against target protein Klebsiella pneumonia AcrB with the BDM91288 efflux pump (PDB ID 8P1I). Significance of silver nanoparticles (AgNPs) synthesis from <em>Solanum trilobatum</em> offers significant antimicrobial and antioxidant benefits. Silver nanoparticles from <em>S. trilobatum</em> act as promising candidates for therapeutic applications, particularly in combating infections and oxidative damage in biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100771"},"PeriodicalIF":3.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent development on neem (azadirachta indica) biomass absorbent: Surface modifications and its applications in water remediation","authors":"Pragya Singh ,&nbsp;Shashank Sharma ,&nbsp;Kalpana Singh ,&nbsp;Pramod K. Singh ,&nbsp;Faisal Islam Chowdhury ,&nbsp;M.Z.A. Yahya ,&nbsp;S.N.F. Yusuf ,&nbsp;Markus Diantoro ,&nbsp;Famiza Abdul Latif ,&nbsp;N.B. Singh","doi":"10.1016/j.chphi.2024.100773","DOIUrl":"10.1016/j.chphi.2024.100773","url":null,"abstract":"<div><div>This review paper discusses the latest advances in transfiguring Azadirachta indica (neem) biomass into an adsorbent and how it can be used to clean the environment. As an economical and environmentally favorable adsorbent material, neem biomass has become increasingly popular due to its bioactive properties and abundance. The review breaks down modification techniques into chemical and physical processes. Important physical changes covered include preactivation, carbonization, and using fluidized bed technologies and rotary kilns. It has been shown that these methods greatly improve the surface properties of neem biomass, which makes it better at absorbing things and holding more. The changes that were made also have an effect on the adsorption kinetics and isotherms, which helps us understand the adsorption rates and equilibrium behaviors of the changed adsorbents better. Neem biomass adsorbents are illustrated through their versatility and efficacy in the removal of organic pollutants, dyes, and heavy metals from effluent. This is illustrated through specific applications. Additionally, computational studies and artificial intelligence are looked into to see if they can help us understand how adsorption works at the molecular level, improve the efficiency of modification processes, and guess how adsorption will behave. The review also talks about the research gaps and suggests areas for future research. The review emphasizes the crucial importance of integrating experimental and computational methods to enhance the performance of the modified neem biomass and increase its environmental cleaning potential.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100773"},"PeriodicalIF":3.8,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lead-free halide double perovskites for sustainable environmental applications","authors":"Ruby Jindal ,&nbsp;Archana Tripathi ,&nbsp;Chandra Mohan ,&nbsp;Alka Garg ,&nbsp;Rajender S. Varma","doi":"10.1016/j.chphi.2024.100770","DOIUrl":"10.1016/j.chphi.2024.100770","url":null,"abstract":"<div><div>The development of renewable energy sources has become a crucial objective in today's world due to increasing environmental concerns and the depletion of fossil fuels. Solar energy has emerged as a promising alternative. In recent years, there has been a significant focus on perovskite solar cells due to their remarkable power conversion efficiencies and their ability to be produced in a cost-effective manner. These cells have attracted considerable attention from researchers and industry professionals alike. However, traditional perovskite materials often contain toxic lead, raising concerns about their environmental impact and long-term sustainability. This article highlights the environmental concerns associated with lead-based perovskite materials and explores the advantages, challenges, and potential of lead-free halide double perovskites as sustainable alternatives for achieving an enlightening and sustainable future in the field of photovoltaics. Lead-free halide perovskites have been an area of active research in the field of nanotechnology and material science due to their potential for various applications. We provide an overview of perovskite solar cells as a promising technology, discussing their material properties and device performance. Furthermore, we present a comparative analysis between lead-based and lead-free perovskites, emphasizing the challenges and future perspectives associated with the development and implementation of lead-free alternatives. Through this analysis, we aim to shed light on the potential of lead-free halide double perovskites and inspire further research in the quest for environmentally friendly materials for solar energy applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100770"},"PeriodicalIF":3.8,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach","authors":"Neha M. Mhetre ,&nbsp;Aniket L. Bhatambrekar ,&nbsp;D. Priya ,&nbsp;Venkatesan Saravanan ,&nbsp;Muthukumaradoss Kathiravan ,&nbsp;Krishna S. Shevate ,&nbsp;Kalirajan Rajagopal ,&nbsp;Kalyani D. Asgaonkar ,&nbsp;Trupti S. Chitre","doi":"10.1016/j.chphi.2024.100769","DOIUrl":"10.1016/j.chphi.2024.100769","url":null,"abstract":"<div><div>Using computational approaches, the potential efficacy and specificity of 1,3,4 trisubstituted pyrazole derivatives as <em>Mt</em>InhA inhibitors which will aid in rational drug design for tubercular therapy were forecasted. QSARINS software was used to investigate the ability of compound to inhibit <em>Mt</em>InhA. Three noteworthy descriptors with significant correlations and impressive statistical values were identified by the produced QSAR model: Correlation of coefficient(R²)= 0.8789, Cross-validation leave one out correlation coefficient (Q²LOO)= 0.8402, Cross-validation leave-many-out correlation coefficient(Q²LMO)=0.7321, Concordance Correlation Coefficient for cross-validation(CCC_tr)=0.9355, CCC_ext =0.888. The descriptor generated by the QSAR model includes Centered Broto-Moreau autocorrelation weighted by Sanderson electronegativities (ATSC1e), Radial distribution functions at 15.0 and 2.0 Å inter-atomic distances weighted by relative van der Waals volumes (RDF150v), Radial distribution function – 145/weighted by relative I-state (RDF145s). Using these, three descriptor model was developed and the designed compounds were evaluated for their <em>Mt</em>InhA inhibitory activity. Further, ADMET prediction and Molecular docking studies were carried out using Schrodinger's Software. ADMET prediction were used to evaluate drug likeliness and molecular docking was used to determine the interactions of designed compounds with the target protein. After the docking studies, the compounds were subjected for MM-GBSA calculations and MD simulation. Among the designed compounds, <strong>AP2</strong> had the strongest binding affinity towards the <em>Mt</em>InhA enzyme. The result of this work helps to understand the key interactions between 1,3,4 trisubstituted pyrazole derivatives and <em>Mt</em>InhA protein that may be necessary to develop new lead compounds against tuberculosis.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100769"},"PeriodicalIF":3.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeting the cyclin-dependent kinase family in anticancer drug discovery: From computational to experimental studies","authors":"Priyanka Solanki ,&nbsp;Shubhangi Sarwadia ,&nbsp;Mohd Athar ,&nbsp;Prakash C. Jha ,&nbsp;Anu Manhas","doi":"10.1016/j.chphi.2024.100768","DOIUrl":"10.1016/j.chphi.2024.100768","url":null,"abstract":"<div><div>Uncontrolled cell proliferation, primarily regulated by cyclin-dependent kinases (CDKs), is a critical driver of cancer progression, with dysregulation of CDKs contributing to various cancer types. CDKs have emerged as well-established targets for cancer therapy; however, traditional drug development methods have often proven to be time-consuming, challenging, and expensive. Recent advancements in CDK inhibitors (CDKIs) have shown immense clinical potential but many first-generation CDKIs face issues of non-selectivity and significant toxicity, limiting their clinical approval. To address these challenges, innovative computational approaches, particularly pharmacophore modeling, have the potential to streamline drug discovery. These methods can guide the selection of small molecules through target-specific structure-activity relationship (SAR) models and chemotypes screening across databases, thereby accelerating the identification of effective CDKIs. This review paper summarizes the latest developments on CDK inhibitors, highlights their structural features, and the methodologies (key databases &amp; software tools) that can provide further suggestions for future drug development.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100768"},"PeriodicalIF":3.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of green-synthesized carbon quantum dots from spent coffee grounds for EDLC electrode applications","authors":"Grishika Arora ,&nbsp;Nuur Syahidah Sabran ,&nbsp;Chiam-Wen Liew ,&nbsp;Chai Yan Ng ,&nbsp;Foo Wah Low ,&nbsp;Pramod K. Singh ,&nbsp;Hieng Kiat Jun","doi":"10.1016/j.chphi.2024.100767","DOIUrl":"10.1016/j.chphi.2024.100767","url":null,"abstract":"<div><div>This study investigates the green synthesis of carbon quantum dots (CQDs) from spent coffee grounds using a hydrothermal method, offering an eco-friendly, cost-effective, and straightforward approach to nanomaterial production. The synthesized CQDs, with particle sizes ranging from 1.6 to 4.4 nm, exhibited notable fluorescence, achieving quantum yields of 37.0 %, 54.3 %, and 63.3 % depending on the coffee source. Characterization technique, including XRD, FTIR, SEM, TEM, and BET, confirmed their structural suitability of these CQDs for energy storage applications. Their electrochemical performance was evaluated through cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS). Among the CQDs tested, those derived from spent <em>Liberica</em> coffee ground (medium roasted) demonstrated superior performance, with a discharging specific capacitance of 97.5 F/g, an energy density of 4.3 Wh/kg, and a power density of 130.6 W/kg at a current density of 0.5 A/g. Additionally, they exhibited acceptable internal resistance (<em>R</em>_a = 0.01 kΩ and <em>R</em>_ab = 16.9 kΩ), indicating favourable charge transfer characteristics. These results underscore the enhanced energy storage potential of CQDs derived from spent coffee grounds. The findings not only highlight the excellent electrochemical performance but also support the viability of biomass waste as a valuable resource for advanced energy storage applications, promoting sustainable, eco-friendly technologies.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100767"},"PeriodicalIF":3.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"50 MeV Li- and 80 MeV Ni- ions induced modification in ZnO cauliflower like structure: Structural, optical and electrical studies","authors":"Rohit Sharma ,&nbsp;Payal Manzhi ,&nbsp;Mahima Sheoran ,&nbsp;Richa Krishna ,&nbsp;Anit Dawar ,&nbsp;Sunil Ojha ,&nbsp;Ambuj Tripathi ,&nbsp;Fouran Singh ,&nbsp;Ritu Srivastava ,&nbsp;Om Prakash Sinha","doi":"10.1016/j.chphi.2024.100762","DOIUrl":"10.1016/j.chphi.2024.100762","url":null,"abstract":"<div><div>In this work, ZnO has been synthesized by co-precipitation method and mixed with 0.5 % of polyvinyl alcohol for the preparation of thin film. These ZnO thin films have been irradiated with lithium (Li) and nickel (Ni) beams of energy 50 MeV and 80 MeV respectively, at different fluence. XRD pattern reveals that the crystallite size varies from 41 nm to 21 nm for Li-irradiated ZnO and to 16 nm for Ni irradiated ZnO compared to pure ZnO. From UV–Visible spectroscopy, the bandgap of Li-irradiated ZnO to a fluence of 5 × 10¹² ions/cm² is found to be 3.20 eV However, for Ni-irradiated ZnO bandgap varies from 3.11 to 3.08 eV Upon investigation of PL spectra, it has been observed that broadening in the defect region is observed on increasing the Li fluence. However, Ni-ions lead to enhancement of defects with increase in fluence. Electrical properties reveal the enhancement of current in order of three for both the ions irradiated ZnO. Li irradiation leads to reduction in resistivity whereas Ni irradiation leads to the enhancement in ZnO resistivity. This suggests that the ion beam induced modification in ZnO lattice could be useful for tuning the optoelectronic properties &amp; can be used for organic light emitting diodes.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100762"},"PeriodicalIF":3.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571305","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetic driven particle migration in PES membrane for phenol adsorption study: Isotherm and kinetic model perspective","authors":"Khairul Anwar Mohamad Said ,&nbsp;M.P.M. Subasinghe ,&nbsp;Md Rezaur Rahman ,&nbsp;Ibrahim Yakub ,&nbsp;Sinin Hamdan","doi":"10.1016/j.chphi.2024.100766","DOIUrl":"10.1016/j.chphi.2024.100766","url":null,"abstract":"<div><div>Particle migration within the membrane was induced by magnetic exposure. For investigating the effect of magnetic on membrane structure, the adsorbent composition was varied between 3, 12, and 30wt%. The migrated zinc ferrite will accumulate near the membrane surface, and through different zinc ferrite compositions, the membrane structure is affected based on microscopy imaging. The phenol adsorption performance was conducted at different phenol concentrations; 5, 13, 30, 40, and 50 mg/L. Adsorption study reveals that initial concentration has influenced the phenol removal and can be ranked as follows (to the left has higher removal): 5&gt;30&gt;50&gt;40&gt;13 mg/L. Different zinc ferrite composition shows that the higher the ZnFe wt%, the better the phenol removal and listed as follows(to the left has higher removal): 3&gt;12&gt;30 wt%. The isotherm model discloses a high adsorption rate for normal membrane, although a similar number of adsorption sites (∼1 site) were utilized throughout the adsorption test. The kinetic model reveals that the magnetic induce membrane has a higher maximum adsorption capacity, a thin saturated monolayer with thrice more adsorption.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100766"},"PeriodicalIF":3.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Trapping light, revealing properties: Laser trapping as a powerful tool for photoluminescence spectroscopy","authors":"Dr. Md. Jahidul Islam,&nbsp;Nashin Sayara (Lecturer),&nbsp;Tasnia Talukder (Lecturer),&nbsp;Mohammad Harun-Ur-Rashid (Associate Professor)","doi":"10.1016/j.chphi.2024.100764","DOIUrl":"10.1016/j.chphi.2024.100764","url":null,"abstract":"<div><div>Laser trapping, a non-contact technique for manipulating microscopic objects, has gained prominence in scientific research. When coupled with fluorescence spectroscopy, it offers a powerful tool for exploring material properties. This study demonstrates the application of laser trapping in the crystallization of MAPbBr₃ perovskites and its simultaneous use for photoluminescence imaging. MAPbBr₃ perovskites are a class of materials with exceptional optical properties, making them attractive for various optoelectronic applications. However, conventional excitation methods using UV light can lead to phase segregation and mechanical distortion of these materials. Two-photon excitation, on the other hand, offers advantages such as deeper penetration and reduced scattering interference. In this research, we utilize a 1064 nm continuous wave laser for both trapping and excitation purposes. The MAPbBr₃ perovskite, with its absorption band ranging from 400 to 540 nm, exhibits two-photon excitation at 532 nm. By focusing the laser beam at the air-solution interface, we successfully crystallize MAPbBr₃ perovskites from an unsaturated precursor solution. Simultaneously, the same laser source is used for photoluminescence imaging, allowing for real-time analysis of the crystal's emission properties. This approach eliminates the need for additional excitation sources and simplifies the experimental setup. The combination of laser trapping and two-photon excitation opens up new possibilities for studying perovskite materials. It provides a gentle and non-invasive method for manipulating and characterizing hybrid perovskites materials, paving the way for advancements in various fields such as optoelectronics and energy harvesting.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100764"},"PeriodicalIF":3.8,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of Taraxacum officinale phytoconstituents as potential JNK1 inhibitors: Perspectives from ADMET, molecular docking, molecular dynamics, and density functional theory","authors":"Sphelele C. Sosibo ,&nbsp;Hendrik G. Kruger ,&nbsp;Wonder P. Nxumalo ,&nbsp;Zimbili Zondi","doi":"10.1016/j.chphi.2024.100757","DOIUrl":"10.1016/j.chphi.2024.100757","url":null,"abstract":"<div><div>The impact of activated c-Jun N-terminal kinase isoform JNK1 chemical pathways in insulin biosynthesis poses a potential health risk of glucose intolerance. Blocking the activity of JNK1 is a promising route for the design of anti-diabetic drugs and associated metabolic syndromes. In this study, 17 extracts of <em>Taraxacum officinale</em> were chosen to bind JNK1 and ascertain their modulatory activity. We employed molecular dynamics, density functional theory and three docking approaches: standard precision, extra precision and quantum polarized ligand docking. The best binding free energy results were obtained from the quantum polarized ligand docking, with myricetin (1) showing a docking score of -10.464 kcal/mol, while quercetin (2) and daphnetin (3) displayed values of -9.769 and -7.136 kcal/mol respectively. Following this, 100 ns molecular dynamics simulations with Desmond showed stabilization average root mean square deviations of 2.34, 2.87, and 2.88 Å for myricetin, quercetin and daphnetin. Further, molecular dynamics revealed complexes of myricetin (ΔG = -38.81 kcal/mol) and quercetin (ΔG = -34.99 kcal/mol) as the most stable inside the JNK1 interface. The energy gaps for myricetin, quercetin and daphnetin were estimated to be 6.17, 6.00 and 6.53 eV employing the M06–2X functional in PCM solvation. Further, myricetin showed the strongest intramolecular hydrogen bonding with -13.06 kcal/mol. This study provides insights into possible anti-type-2 diabetes properties of <em>Taraxacum officinale</em> targeting JNK1.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100757"},"PeriodicalIF":3.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}